2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide

C29H35F2N7O4S — CID 164555645

IUPAC2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide
SMILESCOc1cc(C(=O)N[C@@H]2CNCC[C@H]2C)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C29H35F2N7O4S/c1-16-9-10-32-14-21(16)33-28(39)20-12-24-34-26(17(2)37(24)25(13-20)42-3)22-11-19-7-8-23(38(29(30)31)43(4,40)41)35-27(19)36(22)15-18-5-6-18/h7-8,11-13,16,18,21,29,32H,5-6,9-10,14-15H2,1-4H3,(H,33,39)/t16-,21-/m1/s1
InChIKeyJIJLRVCQIQLZRI-IIBYNOLFSA-N
MW615.71 g/mol
LogP3.79
Rot. Bonds9

About 2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide

2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide (PubChem CID 164555645) has the molecular formula C29H35F2N7O4S and a molecular weight of 615.71 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide
PubChem CID164555645
Molecular FormulaC29H35F2N7O4S
Molecular Weight615.71 g/mol
Exact Mass615.24
IUPAC Name2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide
SMILESCOc1cc(C(=O)N[C@@H]2CNCC[C@H]2C)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C29H35F2N7O4S/c1-16-9-10-32-14-21(16)33-28(39)20-12-24-34-26(17(2)37(24)25(13-20)42-3)22-11-19-7-8-23(38(29(30)31)43(4,40)41)35-27(19)36(22)15-18-5-6-18/h7-8,11-13,16,18,21,29,32H,5-6,9-10,14-15H2,1-4H3,(H,33,39)/t16-,21-/m1/s1
InChIKeyJIJLRVCQIQLZRI-IIBYNOLFSA-N
XLogP3.79
TPSA122.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.71
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide?
The IUPAC name of 2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide (CID 164555645) is 2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide is COc1cc(C(=O)N[C@@H]2CNCC[C@H]2C)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide?
The InChIKey is JIJLRVCQIQLZRI-IIBYNOLFSA-N. The full InChI is InChI=1S/C29H35F2N7O4S/c1-16-9-10-32-14-21(16)33-28(39)20-12-24-34-26(17(2)37(24)25(13-20)42-3)22-11-19-7-8-23(38(29(30)31)43(4,40)41)35-27(19)36(22)15-18-5-6-18/h7-8,11-13,16,18,21,29,32H,5-6,9-10,14-15H2,1-4H3,(H,33,39)/t16-,21-/m1/s1.
What are the key properties of 2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide?
2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide has a molecular weight of 615.71 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-6-[difluoromethyl(methylsulfonyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-N-[(3S,4R)-4-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide is sourced from PubChem (CID 164555645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).